methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate

C11H11ClN2O2 — CID 62907703

IUPACmethyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
SMILESCOC(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)14-10-7-8(3-2-6-13)4-5-9(10)12/h4-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyPPBAEKIMWZXOMT-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.83
Rot. Bonds1

About methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate

methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate (PubChem CID 62907703) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
PubChem CID62907703
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
SMILESCOC(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)14-10-7-8(3-2-6-13)4-5-9(10)12/h4-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyPPBAEKIMWZXOMT-UHFFFAOYSA-N
XLogP1.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pentanamide
CID 62909232
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
CID 79161052
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 62908898
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrazine-2-carboxamide
CID 62909235
1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
CID 62908041
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
CID 107974092
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 62908038
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate?
The IUPAC name of methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate (CID 62907703) is methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate.
What is the SMILES notation for methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate?
The canonical SMILES for methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate is COC(=O)Nc1cc(C#CCN)ccc1Cl.
What is the InChIKey of methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate?
The InChIKey is PPBAEKIMWZXOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-11(15)14-10-7-8(3-2-6-13)4-5-9(10)12/h4-5,7H,6,13H2,1H3,(H,14,15).
What are the key properties of methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate?
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate has a molecular weight of 238.67 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate is sourced from PubChem (CID 62907703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).